4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-7H-furo[3,4-d]pyrimidin-5-one

C29H31N7O5 — CID 155680232

About 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-7H-furo[3,4-d]pyrimidin-5-one

4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-7H-furo[3,4-d]pyrimidin-5-one (PubChem CID 155680232) has the molecular formula C29H31N7O5 and a molecular weight of 557.61 g/mol. Its IUPAC name is 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-7H-furo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-7H-furo[3,4-d]pyrimidin-5-one
• PubChem CID: 155680232
• Molecular Formula: C29H31N7O5
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.24
• IUPAC Name: 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-7H-furo[3,4-d]pyrimidin-5-one
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nc2c(c(-c3cn(C4CC4)c4ccccc34)n1)C(=O)OC2
• InChI: InChI=1S/C29H31N7O5/c1-33(2)11-12-34(3)23-14-25(40-4)20(13-24(23)36(38)39)30-29-31-21-16-41-28(37)26(21)27(32-29)19-15-35(17-9-10-17)22-8-6-5-7-18(19)22/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,30,31,32)
• InChIKey: BQQHIUPCOJNMHB-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 127.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-7H-furo[3,4-d]pyrimidin-5-one?

The IUPAC name of 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-7H-furo[3,4-d]pyrimidin-5-one (CID 155680232) is 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-7H-furo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-7H-furo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-7H-furo[3,4-d]pyrimidin-5-one is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nc2c(c(-c3cn(C4CC4)c4ccccc34)n1)C(=O)OC2.

What is the InChIKey of 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-7H-furo[3,4-d]pyrimidin-5-one?

The InChIKey is BQQHIUPCOJNMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O5/c1-33(2)11-12-34(3)23-14-25(40-4)20(13-24(23)36(38)39)30-29-31-21-16-41-28(37)26(21)27(32-29)19-15-35(17-9-10-17)22-8-6-5-7-18(19)22/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,30,31,32).

What are the key properties of 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-7H-furo[3,4-d]pyrimidin-5-one?

4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-7H-furo[3,4-d]pyrimidin-5-one has a molecular weight of 557.61 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-7H-furo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 155680232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).